NAV

2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid

Identification

Generic Name
2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid
DrugBank Accession Number
DB02371
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 229.251
Monoisotopic: 229.062007907
Chemical Formula
C6H15NO6S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UComplement C1s subcomponent Not Available Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

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This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided byClassyfire
Description
This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic sulfonic acids and derivatives
Sub Class
Organosulfonic acids and derivatives
Direct Parent
Organosulfonic acids
Alternative Parents
Sulfonyls/Alkanesulfonic acids/1,2-aminoalcohols/Dialkylamines/Primary alcohols/Organopnictogen compounds/Organic oxides/Hydrocarbon derivatives
Substituents
1,2-aminoalcohol/Alcohol/Aliphatic acyclic compound/Alkanesulfonic acid/Amine/Hydrocarbon derivative/Organic nitrogen compound/Organic oxide/Organic oxygen compound/Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
amino sulfonic acid, ethanolamines, TES (CHEBI:44356)
Affected organisms
Not Available

Chemical Identifiers

UNII
L173DK6289
CAS number
7365-44-8
InChI Key
JOCBASBOOFNAJA-UHFFFAOYSA-N
InChI
InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)
IUPAC Name
2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid
SMILES
OCC(CO)(CO)NCCS(O)(=O)=O

References

一般参考ences
Not Available
KEGG Compound
C05353
PubChem Compound
81831
PubChem Substance
46506869
ChemSpider
73842
ChEBI
44356
ZINC
ZINC000001530141
PDBe Ligand
NES
PDB Entries
1elv/1ynl/3wyc

Clinical Trials

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Phase Status Purpose Conditions Count

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
Property Value Source
Water Solubility 24.0 mg/mL ALOGPS
logP -2.3 ALOGPS
logP -4.5 Chemaxon
logS -0.98 ALOGPS
pKa (Strongest Acidic) -1.5 Chemaxon
pKa (Strongest Basic) 8.06 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 7 Chemaxon
Hydrogen Donor Count 5 Chemaxon
Polar Surface Area 127.09 Å2 Chemaxon
Rotatable Bond Count 7 Chemaxon
Refractivity 47.82 m3·mol-1 Chemaxon
Polarizability 21.22 Å3 Chemaxon
Number of Rings 0 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter No Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule No Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption - 0.5497
Blood Brain Barrier + 0.5677
Caco-2 permeable - 0.6449
P-glycoprotein substrate Non-substrate 0.715
P-glycoprotein inhibitor I Non-inhibitor 0.7816
P-glycoprotein inhibitor II Non-inhibitor 0.9808
Renal organic cation transporter Non-inhibitor 0.9131
CYP450 2C9 substrate Non-substrate 0.8368
CYP450 2D6 substrate Non-substrate 0.8069
CYP450 3A4 substrate Non-substrate 0.6556
CYP450 1A2 substrate Non-inhibitor 0.7803
CYP450 2 c9抑制剂 Non-inhibitor 0.8568
CYP450 2D6 inhibitor Non-inhibitor 0.9105
CYP450 2C19 inhibitor Non-inhibitor 0.8449
CYP450 3A4 inhibitor Non-inhibitor 0.9716
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9769
Ames test Non AMES toxic 0.6656
Carcinogenicity Non-carcinogens 0.5738
Biodegradation 没有准备好可生物降解 0.5666
Rat acute toxicity 2.0227 LD50,摩尔/公斤 Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.6586
hERG inhibition (predictor II) Non-inhibitor 0.8265
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
GC-MS Spectrum - GC-MS (4 TMS) GC-MS splash10-03dj-5941100000-91aed5ee9e068dfb6458
Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
GC-MS Spectrum - GC-EI-TOF GC-MS splash10-01ot-3931100000-f3bc5a52ee578406d0aa
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available

Targets

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Details 1.Complement C1s subcomponent
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
C1s B chain is a serine protease that combines with C1q and C1r to form C1, the first component of the classical pathway of the complement system. C1r activates C1s so that it can, in turn, activat...
Gene Name
C1S
Uniprot ID
P09871
Uniprot Name
Complement C1s subcomponent
分子量
76683.905 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15